GENERAL INFO

Title: 000045471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -610.665932441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4858 -4.1812 -2.7124 5.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4558 -79.6355 -69.7586 3.9189 -5.3188 6.5558

JOB |

Energies

Energy Value Units
SCF Done: -610.665923229 Eh
Zero-point correction 0.234659 Eh
Thermal correction to Energy 0.249736 Eh
Thermal correction to Enthalpy 0.250680 Eh
Thermal correction to Gibbs Free Energy 0.190612 Eh
Sum of electronic and zero-point Energies -610.431264 Eh
Sum of electronic and thermal Energies -610.416188 Eh
Sum of electronic and thermal Enthalpies -610.415244 Eh
Sum of electronic and thermal Free Energies -610.475312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9738 2.5360 -3.9677 5.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9440 -82.1725 -67.4286 3.7263 4.9947 -0.4777

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